MMsINC Database Search


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MMsINC code: MMs02673411

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O

SMILES:

Clc1c(NC(=O)NCc2cccnc2)cccc1Cl

InChI:

InChI=1/C13H11Cl2N3O/c14-10-4-1-5-11(12(10)15)18-13(19)17-8-9-3-2-6-16-7-9/h1-7H,8H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6752 kcal/mol

Physical Properties
Molecular Weight: 296.157 g/mol	logS: -3.40653	SlogP: 3.9765	Reactive groups: 0

Topological Properties
Globularity: 0.0438702	Sterimol/B1: 2.52129	Sterimol/B2: 3.40294	Sterimol/B3: 3.67676
Sterimol/B4: 6.37191	Sterimol/L: 16.4959

Surface and Volume Properties
Accessible surface: 506.52	Positive charged surface: 267.564	Negative charged surface: 238.956	Volume: 255
Hydrophobic surface: 430.699	Hydrophilic surface: 75.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.